diff options
Diffstat (limited to 'lib/descriptor.rb')
| -rw-r--r-- | lib/descriptor.rb | 5 |
1 files changed, 4 insertions, 1 deletions
diff --git a/lib/descriptor.rb b/lib/descriptor.rb index 0e190e5..a8f5123 100644 --- a/lib/descriptor.rb +++ b/lib/descriptor.rb @@ -20,7 +20,9 @@ module OpenTox ["Openbabel."+name,description] unless obexclude.include? name end.compact.sort{|a,b| a[0] <=> b[0]}] - CDKDESCRIPTORS = Hash[YAML.load(`java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptorInfo`).collect { |d| ["Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''), d[:description]] }.sort{|a,b| a[0] <=> b[0]}] + cdk_desc = YAML.load(`java -classpath #{CDK_JAR}:#{JAVA_DIR} CdkDescriptorInfo`) + CDKDESCRIPTORS = Hash[cdk_desc.collect { |d| ["Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''), d[:description]] }.sort{|a,b| a[0] <=> b[0]}] + CDKDESCRIPTOR_VALUES = cdk_desc.collect { |d| prefix="Cdk."+d[:java_class].split('.').last.sub(/Descriptor/,''); d[:names].collect{ |name| prefix+"."+name } }.flatten # exclude Hashcode (not a physchem property) and GlobalTopologicalChargeIndex (Joelib bug) joelibexclude = ["MoleculeHashcode","GlobalTopologicalChargeIndex"] @@ -32,6 +34,7 @@ module OpenTox end.compact.sort{|a,b| a[0] <=> b[0]}] DESCRIPTORS = OBDESCRIPTORS.merge(CDKDESCRIPTORS.merge(JOELIBDESCRIPTORS)) + DESCRIPTOR_VALUES = OBDESCRIPTORS.keys + CDKDESCRIPTOR_VALUES + JOELIBDESCRIPTORS.keys require_relative "unique_descriptors.rb" def self.description descriptor |